4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile

C27H21ClN6 — CID 152769784

IUPAC4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C=NNc2ccccc2)cc1
InChIInChI=1S/C27H21ClN6/c28-19-8-11-22-26(14-19)31-16-24-23(17-32-34-21-4-2-1-3-5-21)25(33-27(22)24)12-13-30-20-9-6-18(15-29)7-10-20/h1-11,14,16-17,30,33-34H,12-13H2
InChIKeyJAXYLFYAENXUTN-UHFFFAOYSA-N
MW464.96 g/mol
LogP6.34
Rot. Bonds7

About 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile

4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile (PubChem CID 152769784) has the molecular formula C27H21ClN6 and a molecular weight of 464.96 g/mol. Its IUPAC name is 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile
PubChem CID152769784
Molecular FormulaC27H21ClN6
Molecular Weight464.96 g/mol
Exact Mass464.15
IUPAC Name4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C=NNc2ccccc2)cc1
InChIInChI=1S/C27H21ClN6/c28-19-8-11-22-26(14-19)31-16-24-23(17-32-34-21-4-2-1-3-5-21)25(33-27(22)24)12-13-30-20-9-6-18(15-29)7-10-20/h1-11,14,16-17,30,33-34H,12-13H2
InChIKeyJAXYLFYAENXUTN-UHFFFAOYSA-N
XLogP6.34
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?
The IUPAC name of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile (CID 152769784) is 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile.
What is the SMILES notation for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?
The canonical SMILES for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile is N#Cc1ccc(NCCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C=NNc2ccccc2)cc1.
What is the InChIKey of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?
The InChIKey is JAXYLFYAENXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6/c28-19-8-11-22-26(14-19)31-16-24-23(17-32-34-21-4-2-1-3-5-21)25(33-27(22)24)12-13-30-20-9-6-18(15-29)7-10-20/h1-11,14,16-17,30,33-34H,12-13H2.
What are the key properties of 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile?
4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile has a molecular weight of 464.96 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-chloro-3-[(phenylhydrazinylidene)methyl]-1H-pyrrolo[3,2-c]quinolin-2-yl]ethylamino]benzonitrile is sourced from PubChem (CID 152769784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).